methyl 3-iodopyrazine-2-carboxylate

• ChemBase ID: 289904
• Molecular Formular: C6H5IN2O2
• Molecular Mass: 264.02057
• Monoisotopic Mass: 263.93957541
• SMILES: O=C(c1nccnc1I)OC
• Canonical SMILES: COC(=O)c1nccnc1I
• InChI: InChI=1S/C6H5IN2O2/c1-11-6(10)4-5(7)9-3-2-8-4/h2-3H,1H3
• InChIKey: ZMPHVSWNACFXDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-iodopyrazine-2-carboxylate
• IUPAC Traditional name: methyl 3-iodopyrazine-2-carboxylate
• Synonyms: Methyl 3-iodopyrazine-2-carboxylate

Database IDs

• CAS Number: 173290-17-0
• PubChem SID: 180675435
• PubChem CID: 57681180

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.68876034
• LogD (pH = 7.4): 0.68876034
• Log P: 0.68876034
• Molar Refractivity: 46.4681 cm^3
• Polarizability: 18.532677 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%